Materials Data on Ca2CuIrO6 by Materials Project

Abstract

Ca2IrCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.71 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.06 Å) and four longer (2.11 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ir5+, and one Cu3+ atom to form distorted corner-sharing OCa2CuIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir5+, and one Cu3+ atom.